2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene

C7H8ClNO2 — CID 142966788

IUPAC2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene
SMILESCC1=C(Cl)C=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H8ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h4H,2-3H2,1H3
InChIKeyNRFDSYLRVRLALV-UHFFFAOYSA-N
MW173.60 g/mol
LogP2.45
Rot. Bonds1

About 2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene

2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene (PubChem CID 142966788) has the molecular formula C7H8ClNO2 and a molecular weight of 173.60 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene
PubChem CID142966788
Molecular FormulaC7H8ClNO2
Molecular Weight173.60 g/mol
Exact Mass173.02
IUPAC Name2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene
SMILESCC1=C(Cl)C=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H8ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h4H,2-3H2,1H3
InChIKeyNRFDSYLRVRLALV-UHFFFAOYSA-N
XLogP2.45
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-2,4-dinitrocyclohexa-1,3-diene
CID 19935349
3-nitrocyclopent-2-en-1-one
CID 12657513
1,2-dimethyl-4-nitrocyclohexa-1,4-diene
CID 11378611
ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate
CID 143037585
2-methyl-6-nitro-2,3,4,5-tetrahydro-1-benzofuran
CID 57322728
CID 163236081
CID 163236081
4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene
CID 143291046
2-amino-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 143426427
2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene
CID 166468180
2-chloro-5-methyl-1-nitrocyclohexa-1,3-diene
CID 163618313
ethane;1-nitrocyclohexene
CID 123419787
1-hydroxy-5-methyl-3-nitro-2H-pyridine
CID 67457839

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene?
The IUPAC name of 2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene (CID 142966788) is 2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene is CC1=C(Cl)C=C([N+](=O)[O-])CC1.
What is the InChIKey of 2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene?
The InChIKey is NRFDSYLRVRLALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h4H,2-3H2,1H3.
What are the key properties of 2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene?
2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene has a molecular weight of 173.60 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 142966788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).